4-[2-(5-acetylthiophen-3-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 548938
• 分子式: C18H17FN2O3S
• 平均质量: 360.4025832
• 单一同位素质量: 360.09439163
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H17FN2O3S/c1-11(22)15-7-12(10-25-15)8-16(23)21-6-5-20-18(24)17(21)13-3-2-4-14(19)9-13/h2-4,7,9-10,17H,5-6,8H2,1H3,(H,20,24)
• InChIKey: FQNDSTVKAPWHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-acetylthiophen-3-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(5-acetylthiophen-3-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(5-acetyl-3-thienyl)acetyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.773053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5242556
• LogD (pH = 7.4): 1.5242541
• Log P: 1.5242556
• 摩尔折射率: 91.6827 cm^3
• 极化性: 34.813427 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4